4-[(Z)-2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoate, [(3aR,4S,5R,6aS)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H31BrO5
Molecular Weight	491.415
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 4-[(Z)-2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoate, [(3aR,4S,5R,6aS)-

Structure Search

SMILES

[H][C@]12C[C@@H](OC(=O)C3=CC=CC=C3)[C@H](\C=C(/Br)[C@@H](O)CCC4CCCCC4)[C@@]1([H])CC(=O)O2

InChI

InChIKey=GDOVIZMRQCTYJJ-DVRDMUMOSA-N

InChI=1S/C25H31BrO5/c26-20(21(27)12-11-16-7-3-1-4-8-16)13-18-19-14-24(28)30-22(19)15-23(18)31-25(29)17-9-5-2-6-10-17/h2,5-6,9-10,13,16,18-19,21-23,27H,1,3-4,7-8,11-12,14-15H2/b20-13-/t18-,19-,21+,22+,23-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H31BrO5
Molecular Weight	491.415
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 12:21:10 GMT 2023` Edited by `admin` on `Sat Dec 16 12:21:10 GMT 2023`
Record UNII	F46LQP8JS8
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-[(Z)-2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoate, [(3aR,4S,5R,6aS)-

Systematic Name

English

[(3aR,4S,5R,6aS)-4-[(Z)-2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoate

Systematic Name

English

2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-(2-bromo-5-cyclohexyl-3-hydroxy-1-pentenyl)hexahydro-, [3aR-[3aα,4α(S*),5β,6aα]]-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID10240814